2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 845840
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cc1csc(n1)C
• InChI: InChI=1S/C22H30N4OS/c1-17-6-3-4-8-21(17)25-12-10-24(11-13-25)20-7-5-9-26(15-20)22(27)14-19-16-28-18(2)23-19/h3-4,6,8,16,20H,5,7,9-15H2,1-2H3
• InChIKey: CNGBLCSMPCDEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-methylphenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0178125
• LogD (pH = 7.4): 2.7100654
• Log P: 3.1549816
• 摩尔折射率: 115.0784 cm^3
• 极化性: 43.893288 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.05
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4